3A51
Structure of cytochrome P450 Vdh mutant (Vdh-K1) obtained by directed evolution with bound 25-hydroxyvitamin D3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-01 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 77.173, 171.800, 189.143 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.600 - 2.000 |
| R-factor | 0.19886 |
| Rwork | 0.197 |
| R-free | 0.23402 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3a4g |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.548 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.077 | 0.594 |
| Number of reflections | 170383 | |
| <I/σ(I)> | 32.5 | 3.3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.4 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1M calcium acetate, 10.8% PEG3350, pH7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
